CID 2776394

147644-11-9

Structural Information

Molecular Formula
C9H9BrO2
SMILES
C1COC2=C(C=C(C=C2)Br)OC1
InChI
InChI=1S/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2
InChIKey
AZCHNKNSOZJHSH-UHFFFAOYSA-N
Compound name
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

227.97859 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 136.5
[M+Na]+ 250.96781 145.5
[M-H]- 226.97131 145.3
[M+NH4]+ 246.01241 155.4
[M+K]+ 266.94175 141.7
[M+H-H2O]+ 210.97585 138.1
[M+HCOO]- 272.97679 153.9
[M+CH3COO]- 286.99244 151.2
[M+Na-2H]- 248.95326 147.0
[M]+ 227.97804 151.4
[M]- 227.97914 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe